1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea

C11H16ClN3S — CID 2396459

IUPAC1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea
SMILESCC(C)(C)N(N)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C11H16ClN3S/c1-11(2,3)15(13)10(16)14-9-6-4-5-8(12)7-9/h4-7H,13H2,1-3H3,(H,14,16)
InChIKeyFGBDZLGJTFPYCP-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.01
Rot. Bonds1

About 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea

1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea (PubChem CID 2396459) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea
PubChem CID2396459
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea
SMILESCC(C)(C)N(N)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C11H16ClN3S/c1-11(2,3)15(13)10(16)14-9-6-4-5-8(12)7-9/h4-7H,13H2,1-3H3,(H,14,16)
InChIKeyFGBDZLGJTFPYCP-UHFFFAOYSA-N
XLogP3.01
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-Chlorophenyl)hydrazinecarbothioamide
CID 717704
4-(3-Chloro-ortho-tolyl)-3-thiosemicarbazide
CID 855076
Thiourea, (3-chlorophenyl)-
CID 2734794
4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
4-(3-Chlorophenyl)thiosemicarbazide
CID 707050
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
N-(5-Chloro-2-methylphenyl)hydrazinecarbothioamide
CID 2730995
(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916
N-(5-chloro-2-methylphenyl)-1-methylhydrazine-1-carbothioamide
CID 2738048
N-(3-chlorophenyl)-N'-cyclohexylthiourea
CID 826728
1-(3-Chlorophenyl)-3-(4-fluorophenyl)thiourea
CID 915195
2(1H)-Pyrimidinethione, 1-(p-chlorophenyl)-3,4-dihydro-4,4,6-trimethyl-
CID 686413

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea (CID 2396459) is 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea is CC(C)(C)N(N)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea?
The InChIKey is FGBDZLGJTFPYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c1-11(2,3)15(13)10(16)14-9-6-4-5-8(12)7-9/h4-7H,13H2,1-3H3,(H,14,16).
What are the key properties of 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea?
1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea has a molecular weight of 257.79 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-tert-butyl-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 2396459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).